1-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 853429
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H29FN4O3/c1-2-11-30-27(35)24-19-32(17-21-7-4-3-5-8-21)20-25(26(24)34)28(36)33-14-12-31(13-15-33)18-22-9-6-10-23(29)16-22/h2-10,16,19-20H,1,11-15,17-18H2,(H,30,35)
• InChIKey: BDNQLCMWCGBXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-benzyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.115999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6772296
• LogD (pH = 7.4): 3.0508254
• Log P: 3.0584464
• 摩尔折射率: 138.0486 cm^3
• 极化性: 52.010715 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.11
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8